3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile

C14H9ClF2N2 — CID 43438478

IUPAC3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H9ClF2N2/c15-11-2-4-13(17)14(6-11)19-8-10-5-9(7-18)1-3-12(10)16/h1-6,19H,8H2
InChIKeyWDUNHVNSDPNUED-UHFFFAOYSA-N
MW278.69 g/mol
LogP4.10
Rot. Bonds3

About 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile

3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile (PubChem CID 43438478) has the molecular formula C14H9ClF2N2 and a molecular weight of 278.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
PubChem CID43438478
Molecular FormulaC14H9ClF2N2
Molecular Weight278.69 g/mol
Exact Mass278.04
IUPAC Name3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H9ClF2N2/c15-11-2-4-13(17)14(6-11)19-8-10-5-9(7-18)1-3-12(10)16/h1-6,19H,8H2
InChIKeyWDUNHVNSDPNUED-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile (CID 43438478) is 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNc2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is WDUNHVNSDPNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2/c15-11-2-4-13(17)14(6-11)19-8-10-5-9(7-18)1-3-12(10)16/h1-6,19H,8H2.
What are the key properties of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile?
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 278.69 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43438478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).